(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide

C28H36ClF3N6O4 — CID 167521719

IUPAC(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CCOC3(C)CC3)c21.NC(=O)C(F)(F)F
InChIInChI=1S/C26H34ClN5O3.C2H2F3NO/c1-6-31-14-19(27)17-12-29-13-18(23(17)31)20(11-28)30-24(34)22-16(2)25(3,4)15-32(22)21(33)7-10-35-26(5)8-9-26;3-2(4,5)1(6)7/h12-14,16,20,22H,6-10,15H2,1-5H3,(H,30,34);(H2,6,7)/t16?,20?,22-;/m0./s1
InChIKeyNHJFPTOQQCGGBO-PKTLFSNNSA-N
MW613.08 g/mol
LogP4.26
Rot. Bonds8

About (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide

(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide (PubChem CID 167521719) has the molecular formula C28H36ClF3N6O4 and a molecular weight of 613.08 g/mol. Its IUPAC name is (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
PubChem CID167521719
Molecular FormulaC28H36ClF3N6O4
Molecular Weight613.08 g/mol
Exact Mass612.24
IUPAC Name(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CCOC3(C)CC3)c21.NC(=O)C(F)(F)F
InChIInChI=1S/C26H34ClN5O3.C2H2F3NO/c1-6-31-14-19(27)17-12-29-13-18(23(17)31)20(11-28)30-24(34)22-16(2)25(3,4)15-32(22)21(33)7-10-35-26(5)8-9-26;3-2(4,5)1(6)7/h12-14,16,20,22H,6-10,15H2,1-5H3,(H,30,34);(H2,6,7)/t16?,20?,22-;/m0./s1
InChIKeyNHJFPTOQQCGGBO-PKTLFSNNSA-N
XLogP4.26
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.08
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The IUPAC name of (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide (CID 167521719) is (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The canonical SMILES for (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide is CCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CCOC3(C)CC3)c21.NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The InChIKey is NHJFPTOQQCGGBO-PKTLFSNNSA-N. The full InChI is InChI=1S/C26H34ClN5O3.C2H2F3NO/c1-6-31-14-19(27)17-12-29-13-18(23(17)31)20(11-28)30-24(34)22-16(2)25(3,4)15-32(22)21(33)7-10-35-26(5)8-9-26;3-2(4,5)1(6)7/h12-14,16,20,22H,6-10,15H2,1-5H3,(H,30,34);(H2,6,7)/t16?,20?,22-;/m0./s1.
What are the key properties of (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide has a molecular weight of 613.08 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).