trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C27H24F2N6O4 — CID 129244307

IUPACtrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C27H24F2N6O4/c28-27(29)14-35(25(37)13-36)7-5-23(27)39-22-4-3-16(8-18(22)11-30)21-10-24(33-15-32-21)34-26(38)20-9-19(20)17-2-1-6-31-12-17/h1-4,6,8,10,12,15,19-20,23,36H,5,7,9,13-14H2,(H,32,33,34,38)/t19-,20+,23-/m0/s1
InChIKeyHKHRXBVDOGCTPT-MZKRTTBSSA-N
MW534.52 g/mol
LogP2.76
Rot. Bonds7

About trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 129244307) has the molecular formula C27H24F2N6O4 and a molecular weight of 534.52 g/mol. Its IUPAC name is trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID129244307
Molecular FormulaC27H24F2N6O4
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C27H24F2N6O4/c28-27(29)14-35(25(37)13-36)7-5-23(27)39-22-4-3-16(8-18(22)11-30)21-10-24(33-15-32-21)34-26(38)20-9-19(20)17-2-1-6-31-12-17/h1-4,6,8,10,12,15,19-20,23,36H,5,7,9,13-14H2,(H,32,33,34,38)/t19-,20+,23-/m0/s1
InChIKeyHKHRXBVDOGCTPT-MZKRTTBSSA-N
XLogP2.76
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 129244307) is trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is N#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is HKHRXBVDOGCTPT-MZKRTTBSSA-N. The full InChI is InChI=1S/C27H24F2N6O4/c28-27(29)14-35(25(37)13-36)7-5-23(27)39-22-4-3-16(8-18(22)11-30)21-10-24(33-15-32-21)34-26(38)20-9-19(20)17-2-1-6-31-12-17/h1-4,6,8,10,12,15,19-20,23,36H,5,7,9,13-14H2,(H,32,33,34,38)/t19-,20+,23-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 129244307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).