(4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C25H27F2N5O3S — CID 91754231

IUPAC(4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-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)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/m1/s1
InChIKeyJNRFIKALOWSUBG-DAVFGYKESA-N
MW515.59 g/mol
LogP3.79
Rot. Bonds5

About (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 91754231) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-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-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
PubChem CID91754231
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name(4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-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)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/m1/s1
InChIKeyJNRFIKALOWSUBG-DAVFGYKESA-N
XLogP3.79
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-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-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 91754231) is (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-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-[(R)-[(2R)-1,1-dioxothian-2-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-[(R)-[(2R)-1,1-dioxothian-2-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)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F.
What is the InChIKey of (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The InChIKey is JNRFIKALOWSUBG-DAVFGYKESA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/m1/s1.
What are the key properties of (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
(4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-N-[1-[(R)-[(2R)-1,1-dioxothian-2-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 91754231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).