(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

C37H37F2N9O4 — CID 166112407

IUPAC(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
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CN(C(=O)C6CN(c7ccc(C8CCC(=O)NC8=O)cn7)C6)C5)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C37H37F2N9O4/c1-36-12-27-26(11-28(36)37(36,38)39)31(45-44-27)34(51)42-24-14-41-48(19-24)32(20-5-3-2-4-6-20)22-15-47(16-22)35(52)23-17-46(18-23)29-9-7-21(13-40-29)25-8-10-30(49)43-33(25)50/h2-7,9,13-14,19,22-23,25,28,32H,8,10-12,15-18H2,1H3,(H,42,51)(H,44,45)(H,43,49,50)/t25?,28-,32+,36+/m0/s1
InChIKeyMBQBGJGHRJNTLJ-FPPRRZKFSA-N
MW709.76 g/mol
LogP3.33
Rot. Bonds8

About (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

(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 (PubChem CID 166112407) has the molecular formula C37H37F2N9O4 and a molecular weight of 709.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166112407
Molecular FormulaC37H37F2N9O4
Molecular Weight709.76 g/mol
Exact Mass709.29
IUPAC Name(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
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CN(C(=O)C6CN(c7ccc(C8CCC(=O)NC8=O)cn7)C6)C5)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C37H37F2N9O4/c1-36-12-27-26(11-28(36)37(36,38)39)31(45-44-27)34(51)42-24-14-41-48(19-24)32(20-5-3-2-4-6-20)22-15-47(16-22)35(52)23-17-46(18-23)29-9-7-21(13-40-29)25-8-10-30(49)43-33(25)50/h2-7,9,13-14,19,22-23,25,28,32H,8,10-12,15-18H2,1H3,(H,42,51)(H,44,45)(H,43,49,50)/t25?,28-,32+,36+/m0/s1
InChIKeyMBQBGJGHRJNTLJ-FPPRRZKFSA-N
XLogP3.33
TPSA158.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.76
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CN(C(=O)C6CN(c7ccc(C8CCC(=O)NC8=O)cn7)C6)C5)c4)c3C[C@@H]1C2(F)F.
What is the InChIKey of (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?
The InChIKey is MBQBGJGHRJNTLJ-FPPRRZKFSA-N. The full InChI is InChI=1S/C37H37F2N9O4/c1-36-12-27-26(11-28(36)37(36,38)39)31(45-44-27)34(51)42-24-14-41-48(19-24)32(20-5-3-2-4-6-20)22-15-47(16-22)35(52)23-17-46(18-23)29-9-7-21(13-40-29)25-8-10-30(49)43-33(25)50/h2-7,9,13-14,19,22-23,25,28,32H,8,10-12,15-18H2,1H3,(H,42,51)(H,44,45)(H,43,49,50)/t25?,28-,32+,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 709.76 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166112407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).