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

C28H26F2N6O5 — CID 129244236

IUPACtrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C28H26F2N6O5/c1-40-25-5-3-17(12-32-25)19-9-20(19)27(39)35-24-10-21(33-15-34-24)16-2-4-22(18(8-16)11-31)41-23-6-7-36(26(38)13-37)14-28(23,29)30/h2-5,8,10,12,15,19-20,23,37H,6-7,9,13-14H2,1H3,(H,33,34,35,39)/t19-,20+,23-/m0/s1
InChIKeyBRPWRHNNLMMABH-MZKRTTBSSA-N
MW564.55 g/mol
LogP2.77
Rot. Bonds8

About trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(6-methoxy-3-pyridinyl)cyclopropane-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-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 129244236) has the molecular formula C28H26F2N6O5 and a molecular weight of 564.55 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-(6-methoxy-3-pyridinyl)cyclopropane-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-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
PubChem CID129244236
Molecular FormulaC28H26F2N6O5
Molecular Weight564.55 g/mol
Exact Mass564.19
IUPAC Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C28H26F2N6O5/c1-40-25-5-3-17(12-32-25)19-9-20(19)27(39)35-24-10-21(33-15-34-24)16-2-4-22(18(8-16)11-31)41-23-6-7-36(26(38)13-37)14-28(23,29)30/h2-5,8,10,12,15,19-20,23,37H,6-7,9,13-14H2,1H3,(H,33,34,35,39)/t19-,20+,23-/m0/s1
InChIKeyBRPWRHNNLMMABH-MZKRTTBSSA-N
XLogP2.77
TPSA150.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(6-methoxy-3-pyridinyl)cyclopropane-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-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide (CID 129244236) is trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(6-methoxy-3-pyridinyl)cyclopropane-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-(6-methoxy-3-pyridinyl)cyclopropane-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-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide is COc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)cn1.
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-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is BRPWRHNNLMMABH-MZKRTTBSSA-N. The full InChI is InChI=1S/C28H26F2N6O5/c1-40-25-5-3-17(12-32-25)19-9-20(19)27(39)35-24-10-21(33-15-34-24)16-2-4-22(18(8-16)11-31)41-23-6-7-36(26(38)13-37)14-28(23,29)30/h2-5,8,10,12,15,19-20,23,37H,6-7,9,13-14H2,1H3,(H,33,34,35,39)/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-(6-methoxy-3-pyridinyl)cyclopropane-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-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 564.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129244236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).