8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C33H39F2N7O — CID 134289065

IUPAC8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCC[C@@](C)(CNc1cc(-c2ccc(CC3CCN(CC(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C33H39F2N7O/c1-4-33(2,27-7-5-6-25-26(32(43)36-3)10-13-37-31(25)27)20-39-30-17-28(40-21-41-30)23-8-9-24(38-18-23)16-22-11-14-42(15-12-22)19-29(34)35/h5-10,13,17-18,21-22,29H,4,11-12,14-16,19-20H2,1-3H3,(H,36,43)(H,39,40,41)/t33-/m0/s1
InChIKeyBBXUBILNRUAXMB-XIFFEERXSA-N
MW587.72 g/mol
LogP5.75
Rot. Bonds11

About 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 134289065) has the molecular formula C33H39F2N7O and a molecular weight of 587.72 g/mol. Its IUPAC name is 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID134289065
Molecular FormulaC33H39F2N7O
Molecular Weight587.72 g/mol
Exact Mass587.32
IUPAC Name8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCC[C@@](C)(CNc1cc(-c2ccc(CC3CCN(CC(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C33H39F2N7O/c1-4-33(2,27-7-5-6-25-26(32(43)36-3)10-13-37-31(25)27)20-39-30-17-28(40-21-41-30)23-8-9-24(38-18-23)16-22-11-14-42(15-12-22)19-29(34)35/h5-10,13,17-18,21-22,29H,4,11-12,14-16,19-20H2,1-3H3,(H,36,43)(H,39,40,41)/t33-/m0/s1
InChIKeyBBXUBILNRUAXMB-XIFFEERXSA-N
XLogP5.75
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 134289065) is 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CC[C@@](C)(CNc1cc(-c2ccc(CC3CCN(CC(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12.
What is the InChIKey of 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is BBXUBILNRUAXMB-XIFFEERXSA-N. The full InChI is InChI=1S/C33H39F2N7O/c1-4-33(2,27-7-5-6-25-26(32(43)36-3)10-13-37-31(25)27)20-39-30-17-28(40-21-41-30)23-8-9-24(38-18-23)16-22-11-14-42(15-12-22)19-29(34)35/h5-10,13,17-18,21-22,29H,4,11-12,14-16,19-20H2,1-3H3,(H,36,43)(H,39,40,41)/t33-/m0/s1.
What are the key properties of 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 587.72 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-1-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).