N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide

C21H25ClF3N7O2 — CID 122632345

IUPACN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2nccnc2Cl)CC1
InChIInChI=1S/C21H25ClF3N7O2/c1-11-14(17(26)31-20(30-11)21(23,24)25)4-3-13-5-9-32(10-6-13)19(34)12(2)29-18(33)15-16(22)28-8-7-27-15/h7-8,12-13H,3-6,9-10H2,1-2H3,(H,29,33)(H2,26,30,31)/t12-/m0/s1
InChIKeyPVYCMWDQZYMIBD-LBPRGKRZSA-N
MW499.93 g/mol
LogP2.82
Rot. Bonds6

About N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide

N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide (PubChem CID 122632345) has the molecular formula C21H25ClF3N7O2 and a molecular weight of 499.93 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide
PubChem CID122632345
Molecular FormulaC21H25ClF3N7O2
Molecular Weight499.93 g/mol
Exact Mass499.17
IUPAC NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2nccnc2Cl)CC1
InChIInChI=1S/C21H25ClF3N7O2/c1-11-14(17(26)31-20(30-11)21(23,24)25)4-3-13-5-9-32(10-6-13)19(34)12(2)29-18(33)15-16(22)28-8-7-27-15/h7-8,12-13H,3-6,9-10H2,1-2H3,(H,29,33)(H2,26,30,31)/t12-/m0/s1
InChIKeyPVYCMWDQZYMIBD-LBPRGKRZSA-N
XLogP2.82
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide (CID 122632345) is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide is Cc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2nccnc2Cl)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide?
The InChIKey is PVYCMWDQZYMIBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25ClF3N7O2/c1-11-14(17(26)31-20(30-11)21(23,24)25)4-3-13-5-9-32(10-6-13)19(34)12(2)29-18(33)15-16(22)28-8-7-27-15/h7-8,12-13H,3-6,9-10H2,1-2H3,(H,29,33)(H2,26,30,31)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide?
N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide has a molecular weight of 499.93 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-3-chloropyrazine-2-carboxamide is sourced from PubChem (CID 122632345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).