(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

C27H30ClF3N6O3 — CID 167522355

IUPAC(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
SMILESC#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4C(CN3C(=O)CNC(=O)C(F)(F)F)C4(C)C)c21.CC(C)C
InChIInChI=1S/C23H20ClF3N6O3.C4H10/c1-4-32-10-14(24)11-6-29-7-12(18(11)32)15(5-28)31-20(35)19-17-13(22(17,2)3)9-33(19)16(34)8-30-21(36)23(25,26)27;1-4(2)3/h1,6-7,10,13,15,17,19H,8-9H2,2-3H3,(H,30,36)(H,31,35);4H,1-3H3/t13?,15?,17-,19-;/m0./s1
InChIKeyDPSAQYUBUPZBQW-KXVMXZIQSA-N
MW579.02 g/mol
LogP3.63
Rot. Bonds5

About (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (PubChem CID 167522355) has the molecular formula C27H30ClF3N6O3 and a molecular weight of 579.02 g/mol. Its IUPAC name is (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.

Molecular Properties

Compound Name(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
PubChem CID167522355
Molecular FormulaC27H30ClF3N6O3
Molecular Weight579.02 g/mol
Exact Mass578.20
IUPAC Name(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
SMILESC#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4C(CN3C(=O)CNC(=O)C(F)(F)F)C4(C)C)c21.CC(C)C
InChIInChI=1S/C23H20ClF3N6O3.C4H10/c1-4-32-10-14(24)11-6-29-7-12(18(11)32)15(5-28)31-20(35)19-17-13(22(17,2)3)9-33(19)16(34)8-30-21(36)23(25,26)27;1-4(2)3/h1,6-7,10,13,15,17,19H,8-9H2,2-3H3,(H,30,36)(H,31,35);4H,1-3H3/t13?,15?,17-,19-;/m0./s1
InChIKeyDPSAQYUBUPZBQW-KXVMXZIQSA-N
XLogP3.63
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.02
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The IUPAC name of (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (CID 167522355) is (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.
What is the SMILES notation for (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The canonical SMILES for (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is C#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4C(CN3C(=O)CNC(=O)C(F)(F)F)C4(C)C)c21.CC(C)C.
What is the InChIKey of (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The InChIKey is DPSAQYUBUPZBQW-KXVMXZIQSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3.C4H10/c1-4-32-10-14(24)11-6-29-7-12(18(11)32)15(5-28)31-20(35)19-17-13(22(17,2)3)9-33(19)16(34)8-30-21(36)23(25,26)27;1-4(2)3/h1,6-7,10,13,15,17,19H,8-9H2,2-3H3,(H,30,36)(H,31,35);4H,1-3H3/t13?,15?,17-,19-;/m0./s1.
What are the key properties of (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane has a molecular weight of 579.02 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is sourced from PubChem (CID 167522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).