N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide

C23H20F4N6O3 — CID 70854590

IUPACN-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1ncc(C(=O)NC2(C(=O)NCc3ncc(Oc4ccccc4C(F)(F)F)cc3F)CC2)cn1
InChIInChI=1S/C23H20F4N6O3/c1-28-21-31-9-13(10-32-21)19(34)33-22(6-7-22)20(35)30-12-17-16(24)8-14(11-29-17)36-18-5-3-2-4-15(18)23(25,26)27/h2-5,8-11H,6-7,12H2,1H3,(H,30,35)(H,33,34)(H,28,31,32)
InChIKeyYOYVVPKLSGGPCR-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.44
Rot. Bonds8

About N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide

N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide (PubChem CID 70854590) has the molecular formula C23H20F4N6O3 and a molecular weight of 504.44 g/mol. Its IUPAC name is N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
PubChem CID70854590
Molecular FormulaC23H20F4N6O3
Molecular Weight504.44 g/mol
Exact Mass504.15
IUPAC NameN-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1ncc(C(=O)NC2(C(=O)NCc3ncc(Oc4ccccc4C(F)(F)F)cc3F)CC2)cn1
InChIInChI=1S/C23H20F4N6O3/c1-28-21-31-9-13(10-32-21)19(34)33-22(6-7-22)20(35)30-12-17-16(24)8-14(11-29-17)36-18-5-3-2-4-15(18)23(25,26)27/h2-5,8-11H,6-7,12H2,1H3,(H,30,35)(H,33,34)(H,28,31,32)
InChIKeyYOYVVPKLSGGPCR-UHFFFAOYSA-N
XLogP3.44
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide (CID 70854590) is N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide is CNc1ncc(C(=O)NC2(C(=O)NCc3ncc(Oc4ccccc4C(F)(F)F)cc3F)CC2)cn1.
What is the InChIKey of N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is YOYVVPKLSGGPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O3/c1-28-21-31-9-13(10-32-21)19(34)33-22(6-7-22)20(35)30-12-17-16(24)8-14(11-29-17)36-18-5-3-2-4-15(18)23(25,26)27/h2-5,8-11H,6-7,12H2,1H3,(H,30,35)(H,33,34)(H,28,31,32).
What are the key properties of N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide?
N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 70854590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).