N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide

C22H25F2N7O3 — CID 121271910

IUPACN-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide
SMILESCN(CC(F)F)C[C@@H](C=O)Nc1cc(-c2cnc(NC(=O)C3CC(C)(O)C3)cn2)cnc1C#N
InChIInChI=1S/C22H25F2N7O3/c1-22(34)4-14(5-22)21(33)30-20-9-27-18(8-28-20)13-3-16(17(6-25)26-7-13)29-15(12-32)10-31(2)11-19(23)24/h3,7-9,12,14-15,19,29,34H,4-5,10-11H2,1-2H3,(H,28,30,33)/t14?,15-,22?/m0/s1
InChIKeyKYVNRGHKQVGFQK-HVPFBLEYSA-N
MW473.48 g/mol
LogP1.69
Rot. Bonds10

About N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide

N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide (PubChem CID 121271910) has the molecular formula C22H25F2N7O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide
PubChem CID121271910
Molecular FormulaC22H25F2N7O3
Molecular Weight473.48 g/mol
Exact Mass473.20
IUPAC NameN-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide
SMILESCN(CC(F)F)C[C@@H](C=O)Nc1cc(-c2cnc(NC(=O)C3CC(C)(O)C3)cn2)cnc1C#N
InChIInChI=1S/C22H25F2N7O3/c1-22(34)4-14(5-22)21(33)30-20-9-27-18(8-28-20)13-3-16(17(6-25)26-7-13)29-15(12-32)10-31(2)11-19(23)24/h3,7-9,12,14-15,19,29,34H,4-5,10-11H2,1-2H3,(H,28,30,33)/t14?,15-,22?/m0/s1
InChIKeyKYVNRGHKQVGFQK-HVPFBLEYSA-N
XLogP1.69
TPSA144.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide (CID 121271910) is N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide is CN(CC(F)F)C[C@@H](C=O)Nc1cc(-c2cnc(NC(=O)C3CC(C)(O)C3)cn2)cnc1C#N.
What is the InChIKey of N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide?
The InChIKey is KYVNRGHKQVGFQK-HVPFBLEYSA-N. The full InChI is InChI=1S/C22H25F2N7O3/c1-22(34)4-14(5-22)21(33)30-20-9-27-18(8-28-20)13-3-16(17(6-25)26-7-13)29-15(12-32)10-31(2)11-19(23)24/h3,7-9,12,14-15,19,29,34H,4-5,10-11H2,1-2H3,(H,28,30,33)/t14?,15-,22?/m0/s1.
What are the key properties of N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide?
N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-cyano-5-[[(2S)-1-[2,2-difluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]-3-hydroxy-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 121271910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).