N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide

C41H34F4N6O3 — CID 44529354

IUPACN-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C)c(-c3nc(N(C(=O)c4ccc(F)c(C)c4)C4CCNCC4)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)ccc1F
InChIInChI=1S/C41H34F4N6O3/c1-22-7-10-27(47-39(53)25-8-12-31(42)23(2)19-25)21-30(22)36-29-11-14-35(52)51(37-33(44)5-4-6-34(37)45)38(29)49-41(48-36)50(28-15-17-46-18-16-28)40(54)26-9-13-32(43)24(3)20-26/h4-14,19-21,28,46H,15-18H2,1-3H3,(H,47,53)
InChIKeyNIINZMAKFXUYJQ-UHFFFAOYSA-N
MW734.75 g/mol
LogP7.58
Rot. Bonds7

About N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide

N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide (PubChem CID 44529354) has the molecular formula C41H34F4N6O3 and a molecular weight of 734.75 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide
PubChem CID44529354
Molecular FormulaC41H34F4N6O3
Molecular Weight734.75 g/mol
Exact Mass734.26
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C)c(-c3nc(N(C(=O)c4ccc(F)c(C)c4)C4CCNCC4)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)ccc1F
InChIInChI=1S/C41H34F4N6O3/c1-22-7-10-27(47-39(53)25-8-12-31(42)23(2)19-25)21-30(22)36-29-11-14-35(52)51(37-33(44)5-4-6-34(37)45)38(29)49-41(48-36)50(28-15-17-46-18-16-28)40(54)26-9-13-32(43)24(3)20-26/h4-14,19-21,28,46H,15-18H2,1-3H3,(H,47,53)
InChIKeyNIINZMAKFXUYJQ-UHFFFAOYSA-N
XLogP7.58
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.75
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide (CID 44529354) is N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(C)c(-c3nc(N(C(=O)c4ccc(F)c(C)c4)C4CCNCC4)nc4c3ccc(=O)n4-c3c(F)cccc3F)c2)ccc1F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide?
The InChIKey is NIINZMAKFXUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F4N6O3/c1-22-7-10-27(47-39(53)25-8-12-31(42)23(2)19-25)21-30(22)36-29-11-14-35(52)51(37-33(44)5-4-6-34(37)45)38(29)49-41(48-36)50(28-15-17-46-18-16-28)40(54)26-9-13-32(43)24(3)20-26/h4-14,19-21,28,46H,15-18H2,1-3H3,(H,47,53).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide?
N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide has a molecular weight of 734.75 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 44529354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).