benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate

C34H31F4N9O4 — CID 130319562

IUPACbenzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate
SMILESCC(CNC(=O)c1nc(-c2nn(Cc3ncccc3F)c3ncc(F)cc23)nc2c1C(C)(C)C(=O)N2)(CC(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H31F4N9O4/c1-33(2)24-26(30(48)41-17-34(3,13-23(37)38)45-32(50)51-16-18-8-5-4-6-9-18)42-28(43-27(24)44-31(33)49)25-20-12-19(35)14-40-29(20)47(46-25)15-22-21(36)10-7-11-39-22/h4-12,14,23H,13,15-17H2,1-3H3,(H,41,48)(H,45,50)(H,42,43,44,49)
InChIKeyKDVRNCIVFLPKRY-UHFFFAOYSA-N
MW705.67 g/mol
LogP4.91
Rot. Bonds11

About benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate

benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate (PubChem CID 130319562) has the molecular formula C34H31F4N9O4 and a molecular weight of 705.67 g/mol. Its IUPAC name is benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate
PubChem CID130319562
Molecular FormulaC34H31F4N9O4
Molecular Weight705.67 g/mol
Exact Mass705.24
IUPAC Namebenzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate
SMILESCC(CNC(=O)c1nc(-c2nn(Cc3ncccc3F)c3ncc(F)cc23)nc2c1C(C)(C)C(=O)N2)(CC(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H31F4N9O4/c1-33(2)24-26(30(48)41-17-34(3,13-23(37)38)45-32(50)51-16-18-8-5-4-6-9-18)42-28(43-27(24)44-31(33)49)25-20-12-19(35)14-40-29(20)47(46-25)15-22-21(36)10-7-11-39-22/h4-12,14,23H,13,15-17H2,1-3H3,(H,41,48)(H,45,50)(H,42,43,44,49)
InChIKeyKDVRNCIVFLPKRY-UHFFFAOYSA-N
XLogP4.91
TPSA165.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.67
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate (CID 130319562) is benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate is CC(CNC(=O)c1nc(-c2nn(Cc3ncccc3F)c3ncc(F)cc23)nc2c1C(C)(C)C(=O)N2)(CC(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
The InChIKey is KDVRNCIVFLPKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N9O4/c1-33(2)24-26(30(48)41-17-34(3,13-23(37)38)45-32(50)51-16-18-8-5-4-6-9-18)42-28(43-27(24)44-31(33)49)25-20-12-19(35)14-40-29(20)47(46-25)15-22-21(36)10-7-11-39-22/h4-12,14,23H,13,15-17H2,1-3H3,(H,41,48)(H,45,50)(H,42,43,44,49).
What are the key properties of benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate?
benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate has a molecular weight of 705.67 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 130319562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).