(3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide

C20H20F3N7O2 — CID 155262767

IUPAC(3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC(F)(F)F)C4)cnc3C)cnc2n1
InChIInChI=1S/C20H20F3N7O2/c1-11-16(12-5-13-8-27-18(24-2)29-17(13)26-7-12)6-14(9-25-11)28-19(31)30-4-3-15(10-30)32-20(21,22)23/h5-9,15H,3-4,10H2,1-2H3,(H,28,31)(H,24,26,27,29)/t15-/m0/s1
InChIKeyKEGNFTBOVOAISH-HNNXBMFYSA-N
MW447.42 g/mol
LogP3.58
Rot. Bonds4

About (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide

(3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (PubChem CID 155262767) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
PubChem CID155262767
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name(3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC(F)(F)F)C4)cnc3C)cnc2n1
InChIInChI=1S/C20H20F3N7O2/c1-11-16(12-5-13-8-27-18(24-2)29-17(13)26-7-12)6-14(9-25-11)28-19(31)30-4-3-15(10-30)32-20(21,22)23/h5-9,15H,3-4,10H2,1-2H3,(H,28,31)(H,24,26,27,29)/t15-/m0/s1
InChIKeyKEGNFTBOVOAISH-HNNXBMFYSA-N
XLogP3.58
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (CID 155262767) is (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC(F)(F)F)C4)cnc3C)cnc2n1.
What is the InChIKey of (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The InChIKey is KEGNFTBOVOAISH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-11-16(12-5-13-8-27-18(24-2)29-17(13)26-7-12)6-14(9-25-11)28-19(31)30-4-3-15(10-30)32-20(21,22)23/h5-9,15H,3-4,10H2,1-2H3,(H,28,31)(H,24,26,27,29)/t15-/m0/s1.
What are the key properties of (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
(3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155262767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).