N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide

C24H18ClFN6O2 — CID 71130958

IUPACN-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(CF)c1
InChIInChI=1S/C24H18ClFN6O2/c25-20-7-6-18(30-22(33)16-4-1-3-15(9-16)11-26)10-21(20)32-23(34)17-12-28-24(29-13-17)31-19-5-2-8-27-14-19/h1-10,12-14H,11H2,(H,30,33)(H,32,34)(H,28,29,31)
InChIKeyOSWVZCNJUFFIJT-UHFFFAOYSA-N
MW476.90 g/mol
LogP5.24
Rot. Bonds7

About N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide

N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide (PubChem CID 71130958) has the molecular formula C24H18ClFN6O2 and a molecular weight of 476.90 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
PubChem CID71130958
Molecular FormulaC24H18ClFN6O2
Molecular Weight476.90 g/mol
Exact Mass476.12
IUPAC NameN-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(CF)c1
InChIInChI=1S/C24H18ClFN6O2/c25-20-7-6-18(30-22(33)16-4-1-3-15(9-16)11-26)10-21(20)32-23(34)17-12-28-24(29-13-17)31-19-5-2-8-27-14-19/h1-10,12-14H,11H2,(H,30,33)(H,32,34)(H,28,29,31)
InChIKeyOSWVZCNJUFFIJT-UHFFFAOYSA-N
XLogP5.24
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide (CID 71130958) is N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide is O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccnc3)nc2)c1)c1cccc(CF)c1.
What is the InChIKey of N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
The InChIKey is OSWVZCNJUFFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O2/c25-20-7-6-18(30-22(33)16-4-1-3-15(9-16)11-26)10-21(20)32-23(34)17-12-28-24(29-13-17)31-19-5-2-8-27-14-19/h1-10,12-14H,11H2,(H,30,33)(H,32,34)(H,28,29,31).
What are the key properties of N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide?
N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide has a molecular weight of 476.90 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 71130958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).