(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C35H39F2N9O4 — CID 171063393

IUPAC(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(CC5CCN(C(=O)C6CCN(c7ccc(-n8ccc(=O)[nH]c8=O)cc7)CC6)CC5)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C35H39F2N9O4/c1-34-17-27-26(16-28(34)35(34,36)37)30(42-41-27)31(48)39-23-18-38-45(20-23)19-21-6-11-44(12-7-21)32(49)22-8-13-43(14-9-22)24-2-4-25(5-3-24)46-15-10-29(47)40-33(46)50/h2-5,10,15,18,20-22,28H,6-9,11-14,16-17,19H2,1H3,(H,39,48)(H,41,42)(H,40,47,50)/t28-,34+/m0/s1
InChIKeyIWFHDGKSHAEKKJ-IPZQJPLYSA-N
MW687.75 g/mol
LogP3.22
Rot. Bonds7

About (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 171063393) has the molecular formula C35H39F2N9O4 and a molecular weight of 687.75 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
PubChem CID171063393
Molecular FormulaC35H39F2N9O4
Molecular Weight687.75 g/mol
Exact Mass687.31
IUPAC Name(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(CC5CCN(C(=O)C6CCN(c7ccc(-n8ccc(=O)[nH]c8=O)cc7)CC6)CC5)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C35H39F2N9O4/c1-34-17-27-26(16-28(34)35(34,36)37)30(42-41-27)31(48)39-23-18-38-45(20-23)19-21-6-11-44(12-7-21)32(49)22-8-13-43(14-9-22)24-2-4-25(5-3-24)46-15-10-29(47)40-33(46)50/h2-5,10,15,18,20-22,28H,6-9,11-14,16-17,19H2,1H3,(H,39,48)(H,41,42)(H,40,47,50)/t28-,34+/m0/s1
InChIKeyIWFHDGKSHAEKKJ-IPZQJPLYSA-N
XLogP3.22
TPSA154.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.75
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819479
(4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166112579
(4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 167190125
tert-butyl 4-[[4-[(5,5-difluoro-6,6-dimethyl-4,7-dihydro-1H-indazole-3-carbonyl)amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166113689
(4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819440
(4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166113181
(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166113721
(4aS,5aR)-N-[1-[1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]azetidine-3-carbonyl]azetidin-3-yl]ethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166113733
(4aS,5aR)-N-[1-[(S)-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166112407
(4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819394
5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid
CID 90036831
(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane
CID 166113355

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The IUPAC name of (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 171063393) is (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.
What is the SMILES notation for (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The canonical SMILES for (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(CC5CCN(C(=O)C6CCN(c7ccc(-n8ccc(=O)[nH]c8=O)cc7)CC6)CC5)c4)c3C[C@@H]1C2(F)F.
What is the InChIKey of (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The InChIKey is IWFHDGKSHAEKKJ-IPZQJPLYSA-N. The full InChI is InChI=1S/C35H39F2N9O4/c1-34-17-27-26(16-28(34)35(34,36)37)30(42-41-27)31(48)39-23-18-38-45(20-23)19-21-6-11-44(12-7-21)32(49)22-8-13-43(14-9-22)24-2-4-25(5-3-24)46-15-10-29(47)40-33(46)50/h2-5,10,15,18,20-22,28H,6-9,11-14,16-17,19H2,1H3,(H,39,48)(H,41,42)(H,40,47,50)/t28-,34+/m0/s1.
What are the key properties of (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 687.75 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 171063393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).