5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide

C24H24ClFN4O5S — CID 11979126

IUPAC5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCCO)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C24H24ClFN4O5S/c25-21-7-6-20(36-21)24(34)28-18-12-29(13-19(18)35-10-9-31)14-22(32)27-17-5-4-15(11-16(17)26)30-8-2-1-3-23(30)33/h1-8,11,18-19,31H,9-10,12-14H2,(H,27,32)(H,28,34)/t18-,19-/m0/s1
InChIKeyJNDMKRXTALOSCI-OALUTQOASA-N
MW535.00 g/mol
LogP2.12
Rot. Bonds9

About 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 11979126) has the molecular formula C24H24ClFN4O5S and a molecular weight of 535.00 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID11979126
Molecular FormulaC24H24ClFN4O5S
Molecular Weight535.00 g/mol
Exact Mass534.11
IUPAC Name5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCCO)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C24H24ClFN4O5S/c25-21-7-6-20(36-21)24(34)28-18-12-29(13-19(18)35-10-9-31)14-22(32)27-17-5-4-15(11-16(17)26)30-8-2-1-3-23(30)33/h1-8,11,18-19,31H,9-10,12-14H2,(H,27,32)(H,28,34)/t18-,19-/m0/s1
InChIKeyJNDMKRXTALOSCI-OALUTQOASA-N
XLogP2.12
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 11979126) is 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCCO)C1)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is JNDMKRXTALOSCI-OALUTQOASA-N. The full InChI is InChI=1S/C24H24ClFN4O5S/c25-21-7-6-20(36-21)24(34)28-18-12-29(13-19(18)35-10-9-31)14-22(32)27-17-5-4-15(11-16(17)26)30-8-2-1-3-23(30)33/h1-8,11,18-19,31H,9-10,12-14H2,(H,27,32)(H,28,34)/t18-,19-/m0/s1.
What are the key properties of 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-(2-hydroxyethoxy)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11979126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).