N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide

C25H30F3N5O4 — CID 170631369

IUPACN-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide
SMILESCOCCO[C@@H]1CN(CC(C)(C)O)C[C@H]1NC(=O)c1cc2c(ccn2-c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C25H30F3N5O4/c1-24(2,35)15-32-13-19(21(14-32)37-9-8-36-3)31-23(34)18-10-20-16(11-29-18)6-7-33(20)22-5-4-17(12-30-22)25(26,27)28/h4-7,10-12,19,21,35H,8-9,13-15H2,1-3H3,(H,31,34)/t19-,21-/m1/s1
InChIKeyCXSGLEXMXXOWJA-TZIWHRDSSA-N
MW521.54 g/mol
LogP2.66
Rot. Bonds9

About N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide

N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide (PubChem CID 170631369) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide
PubChem CID170631369
Molecular FormulaC25H30F3N5O4
Molecular Weight521.54 g/mol
Exact Mass521.22
IUPAC NameN-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide
SMILESCOCCO[C@@H]1CN(CC(C)(C)O)C[C@H]1NC(=O)c1cc2c(ccn2-c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C25H30F3N5O4/c1-24(2,35)15-32-13-19(21(14-32)37-9-8-36-3)31-23(34)18-10-20-16(11-29-18)6-7-33(20)22-5-4-17(12-30-22)25(26,27)28/h4-7,10-12,19,21,35H,8-9,13-15H2,1-3H3,(H,31,34)/t19-,21-/m1/s1
InChIKeyCXSGLEXMXXOWJA-TZIWHRDSSA-N
XLogP2.66
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide (CID 170631369) is N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide is COCCO[C@@H]1CN(CC(C)(C)O)C[C@H]1NC(=O)c1cc2c(ccn2-c2ccc(C(F)(F)F)cn2)cn1.
What is the InChIKey of N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?
The InChIKey is CXSGLEXMXXOWJA-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-24(2,35)15-32-13-19(21(14-32)37-9-8-36-3)31-23(34)18-10-20-16(11-29-18)6-7-33(20)22-5-4-17(12-30-22)25(26,27)28/h4-7,10-12,19,21,35H,8-9,13-15H2,1-3H3,(H,31,34)/t19-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?
N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(2-hydroxy-2-methylpropyl)-4-(2-methoxyethoxy)pyrrolidin-3-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 170631369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).