(2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C26H24F2N6O4S — CID 170963343

IUPAC(2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C26H24F2N6O4S/c27-26(28)38-17-10-20(24(36)31-12-16-9-15-11-29-8-6-18(15)33-16)34(14-17)23(35)13-32-25(37)22-5-4-21(39-22)19-3-1-2-7-30-19/h1-9,11,17,20,26,33H,10,12-14H2,(H,31,36)(H,32,37)/t17-,20+/m1/s1
InChIKeyRBUFFELFDQRBIX-XLIONFOSSA-N
MW554.58 g/mol
LogP2.94
Rot. Bonds9

About (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 170963343) has the molecular formula C26H24F2N6O4S and a molecular weight of 554.58 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID170963343
Molecular FormulaC26H24F2N6O4S
Molecular Weight554.58 g/mol
Exact Mass554.15
IUPAC Name(2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C26H24F2N6O4S/c27-26(28)38-17-10-20(24(36)31-12-16-9-15-11-29-8-6-18(15)33-16)34(14-17)23(35)13-32-25(37)22-5-4-21(39-22)19-3-1-2-7-30-19/h1-9,11,17,20,26,33H,10,12-14H2,(H,31,36)(H,32,37)/t17-,20+/m1/s1
InChIKeyRBUFFELFDQRBIX-XLIONFOSSA-N
XLogP2.94
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 170963343) is (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc(-c2ccccn2)s1.
What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RBUFFELFDQRBIX-XLIONFOSSA-N. The full InChI is InChI=1S/C26H24F2N6O4S/c27-26(28)38-17-10-20(24(36)31-12-16-9-15-11-29-8-6-18(15)33-16)34(14-17)23(35)13-32-25(37)22-5-4-21(39-22)19-3-1-2-7-30-19/h1-9,11,17,20,26,33H,10,12-14H2,(H,31,36)(H,32,37)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170963343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).