(2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane

C29H38ClF3N6O3 — CID 167522631

About (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane

(2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane (PubChem CID 167522631) has the molecular formula C29H38ClF3N6O3 and a molecular weight of 611.11 g/mol. Its IUPAC name is (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane.

Molecular Properties

• Compound Name: (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
• PubChem CID: 167522631
• Molecular Formula: C29H38ClF3N6O3
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.26
• IUPAC Name: (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
• SMILES: C#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@H](C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c21.CC.CC(C)C
• InChI: InChI=1S/C23H22ClF3N6O3.C4H10.C2H6/c1-5-32-10-15(24)13-7-29-8-14(19(13)32)16(6-28)31-20(35)18-12(2)22(3,4)11-33(18)17(34)9-30-21(36)23(25,26)27;1-4(2)3;1-2/h1,7-8,10,12,16,18H,9,11H2,2-4H3,(H,30,36)(H,31,35);4H,1-3H3;1-2H3/t12-,16?,18-;;/m0../s1
• InChIKey: CNKHGMQHZXNVMT-WOXSZTKMSA-N
• XLogP: 5.05
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?

The IUPAC name of (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane (CID 167522631) is (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane.

What is the SMILES notation for (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?

The canonical SMILES for (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane is C#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@H](C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c21.CC.CC(C)C.

What is the InChIKey of (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?

The InChIKey is CNKHGMQHZXNVMT-WOXSZTKMSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3.C4H10.C2H6/c1-5-32-10-15(24)13-7-29-8-14(19(13)32)16(6-28)31-20(35)18-12(2)22(3,4)11-33(18)17(34)9-30-21(36)23(25,26)27;1-4(2)3;1-2/h1,7-8,10,12,16,18H,9,11H2,2-4H3,(H,30,36)(H,31,35);4H,1-3H3;1-2H3/t12-,16?,18-;;/m0../s1.

What are the key properties of (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane?

(2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane has a molecular weight of 611.11 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane is sourced from PubChem (CID 167522631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).