6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

C22H22F2N6O2S — CID 10005012

IUPAC6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
SMILESNc1nc(Nc2ccc(C(=O)NCCN3CCCC3)cn2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H22F2N6O2S/c23-14-4-3-5-15(24)17(14)18(31)19-20(25)29-22(33-19)28-16-7-6-13(12-27-16)21(32)26-8-11-30-9-1-2-10-30/h3-7,12H,1-2,8-11,25H2,(H,26,32)(H,27,28,29)
InChIKeyNRVXKDUUIVKLAD-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.20
Rot. Bonds8

About 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 10005012) has the molecular formula C22H22F2N6O2S and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID10005012
Molecular FormulaC22H22F2N6O2S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
SMILESNc1nc(Nc2ccc(C(=O)NCCN3CCCC3)cn2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C22H22F2N6O2S/c23-14-4-3-5-15(24)17(14)18(31)19-20(25)29-22(33-19)28-16-7-6-13(12-27-16)21(32)26-8-11-30-9-1-2-10-30/h3-7,12H,1-2,8-11,25H2,(H,26,32)(H,27,28,29)
InChIKeyNRVXKDUUIVKLAD-UHFFFAOYSA-N
XLogP3.20
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (CID 10005012) is 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is Nc1nc(Nc2ccc(C(=O)NCCN3CCCC3)cn2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is NRVXKDUUIVKLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2S/c23-14-4-3-5-15(24)17(14)18(31)19-20(25)29-22(33-19)28-16-7-6-13(12-27-16)21(32)26-8-11-30-9-1-2-10-30/h3-7,12H,1-2,8-11,25H2,(H,26,32)(H,27,28,29).
What are the key properties of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?
6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 10005012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).