(2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C27H25F3N6O4S — CID 174197415

IUPAC(2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]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(F)c(Nc2ccsc2)c1
InChIInChI=1S/C27H25F3N6O4S/c28-20-2-1-15(8-22(20)34-17-4-6-41-14-17)25(38)33-12-24(37)36-13-19(40-27(29)30)9-23(36)26(39)32-11-18-7-16-10-31-5-3-21(16)35-18/h1-8,10,14,19,23,27,34-35H,9,11-13H2,(H,32,39)(H,33,38)/t19-,23+/m1/s1
InChIKeyBKPIGWQYSRNROH-XXBNENTESA-N
MW586.60 g/mol
LogP3.76
Rot. Bonds10

About (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 174197415) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID174197415
Molecular FormulaC27H25F3N6O4S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC Name(2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]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(F)c(Nc2ccsc2)c1
InChIInChI=1S/C27H25F3N6O4S/c28-20-2-1-15(8-22(20)34-17-4-6-41-14-17)25(38)33-12-24(37)36-13-19(40-27(29)30)9-23(36)26(39)32-11-18-7-16-10-31-5-3-21(16)35-18/h1-8,10,14,19,23,27,34-35H,9,11-13H2,(H,32,39)(H,33,38)/t19-,23+/m1/s1
InChIKeyBKPIGWQYSRNROH-XXBNENTESA-N
XLogP3.76
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 174197415) is (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]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-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]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(F)c(Nc2ccsc2)c1.
What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is BKPIGWQYSRNROH-XXBNENTESA-N. The full InChI is InChI=1S/C27H25F3N6O4S/c28-20-2-1-15(8-22(20)34-17-4-6-41-14-17)25(38)33-12-24(37)36-13-19(40-27(29)30)9-23(36)26(39)32-11-18-7-16-10-31-5-3-21(16)35-18/h1-8,10,14,19,23,27,34-35H,9,11-13H2,(H,32,39)(H,33,38)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(difluoromethoxy)-1-[2-[[4-fluoro-3-(thiophen-3-ylamino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174197415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).