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

C27H25F2N5O4S — CID 174197501

IUPAC(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-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)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C27H25F2N5O4S/c28-27(29)38-20-10-22(25(36)31-12-19-8-17-11-30-7-6-21(17)33-19)34(14-20)24(35)13-32-26(37)23-9-18(15-39-23)16-4-2-1-3-5-16/h1-9,11,15,20,22,27,33H,10,12-14H2,(H,31,36)(H,32,37)/t20-,22+/m1/s1
InChIKeySMQWUPQWSBYUIL-IRLDBZIGSA-N
MW553.59 g/mol
LogP3.55
Rot. Bonds9

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

(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 174197501) has the molecular formula C27H25F2N5O4S and a molecular weight of 553.59 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-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-[(4-phenylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID174197501
Molecular FormulaC27H25F2N5O4S
Molecular Weight553.59 g/mol
Exact Mass553.16
IUPAC Name(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-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)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C27H25F2N5O4S/c28-27(29)38-20-10-22(25(36)31-12-19-8-17-11-30-7-6-21(17)33-19)34(14-20)24(35)13-32-26(37)23-9-18(15-39-23)16-4-2-1-3-5-16/h1-9,11,15,20,22,27,33H,10,12-14H2,(H,31,36)(H,32,37)/t20-,22+/m1/s1
InChIKeySMQWUPQWSBYUIL-IRLDBZIGSA-N
XLogP3.55
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-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-[(4-phenylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 174197501) is (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-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-[(4-phenylthiophene-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-[(4-phenylthiophene-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)c1cc(-c2ccccc2)cs1.
What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is SMQWUPQWSBYUIL-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H25F2N5O4S/c28-27(29)38-20-10-22(25(36)31-12-19-8-17-11-30-7-6-21(17)33-19)34(14-20)24(35)13-32-26(37)23-9-18(15-39-23)16-4-2-1-3-5-16/h1-9,11,15,20,22,27,33H,10,12-14H2,(H,31,36)(H,32,37)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(difluoromethoxy)-1-[2-[(4-phenylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174197501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).