N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C24H21ClF3N5O4 — CID 70854450

IUPACN-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCC(O)c1ccc(Oc2cnc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H21ClF3N5O4/c1-13(34)14-2-3-20(17(6-14)24(26,27)28)37-16-7-18(25)19(31-10-16)11-32-22(36)23(4-5-23)33-21(35)15-8-29-12-30-9-15/h2-3,6-10,12-13,34H,4-5,11H2,1H3,(H,32,36)(H,33,35)
InChIKeyDKWDIYOENSBKCX-UHFFFAOYSA-N
MW535.91 g/mol
LogP3.97
Rot. Bonds8

About N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 70854450) has the molecular formula C24H21ClF3N5O4 and a molecular weight of 535.91 g/mol. Its IUPAC name is N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID70854450
Molecular FormulaC24H21ClF3N5O4
Molecular Weight535.91 g/mol
Exact Mass535.12
IUPAC NameN-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCC(O)c1ccc(Oc2cnc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C24H21ClF3N5O4/c1-13(34)14-2-3-20(17(6-14)24(26,27)28)37-16-7-18(25)19(31-10-16)11-32-22(36)23(4-5-23)33-21(35)15-8-29-12-30-9-15/h2-3,6-10,12-13,34H,4-5,11H2,1H3,(H,32,36)(H,33,35)
InChIKeyDKWDIYOENSBKCX-UHFFFAOYSA-N
XLogP3.97
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.91
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 70854450) is N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is CC(O)c1ccc(Oc2cnc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)c(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is DKWDIYOENSBKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O4/c1-13(34)14-2-3-20(17(6-14)24(26,27)28)37-16-7-18(25)19(31-10-16)11-32-22(36)23(4-5-23)33-21(35)15-8-29-12-30-9-15/h2-3,6-10,12-13,34H,4-5,11H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 535.91 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).