(2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide

C24H23FN8O3S — CID 169109214

IUPAC(2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](O)[C@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ncccc4F)s3)cc21
InChIInChI=1S/C24H23FN8O3S/c1-2-20(35)33-8-5-17(34)22(33)23(36)27-7-9-32-13-30-15-11-28-19(10-16(15)32)31-24-29-12-18(37-24)21-14(25)4-3-6-26-21/h2-4,6,10-13,17,22,34H,1,5,7-9H2,(H,27,36)(H,28,29,31)/t17-,22-/m0/s1
InChIKeyVLPUWPXAZQSDAU-JTSKRJEESA-N
MW522.57 g/mol
LogP2.10
Rot. Bonds8

About (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 169109214) has the molecular formula C24H23FN8O3S and a molecular weight of 522.57 g/mol. Its IUPAC name is (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID169109214
Molecular FormulaC24H23FN8O3S
Molecular Weight522.57 g/mol
Exact Mass522.16
IUPAC Name(2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](O)[C@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ncccc4F)s3)cc21
InChIInChI=1S/C24H23FN8O3S/c1-2-20(35)33-8-5-17(34)22(33)23(36)27-7-9-32-13-30-15-11-28-19(10-16(15)32)31-24-29-12-18(37-24)21-14(25)4-3-6-26-21/h2-4,6,10-13,17,22,34H,1,5,7-9H2,(H,27,36)(H,28,29,31)/t17-,22-/m0/s1
InChIKeyVLPUWPXAZQSDAU-JTSKRJEESA-N
XLogP2.10
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 169109214) is (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CC[C@H](O)[C@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ncccc4F)s3)cc21.
What is the InChIKey of (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is VLPUWPXAZQSDAU-JTSKRJEESA-N. The full InChI is InChI=1S/C24H23FN8O3S/c1-2-20(35)33-8-5-17(34)22(33)23(36)27-7-9-32-13-30-15-11-28-19(10-16(15)32)31-24-29-12-18(37-24)21-14(25)4-3-6-26-21/h2-4,6,10-13,17,22,34H,1,5,7-9H2,(H,27,36)(H,28,29,31)/t17-,22-/m0/s1.
What are the key properties of (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169109214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).