N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide

C18H18F3N5O3S — CID 155562592

IUPACN-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)c(CO)s1
InChIInChI=1S/C18H18F3N5O3S/c19-18(20,21)9-1-2-10(23-6-9)11-3-4-12(24-11)16(29)25-13(5-22)17-26-14(7-27)15(8-28)30-17/h1-4,6,13,24,27-28H,5,7-8,22H2,(H,25,29)/t13-/m1/s1
InChIKeyVPMPVUWUCPFUNK-CYBMUJFWSA-N
MW441.44 g/mol
LogP1.97
Rot. Bonds7

About N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide

N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 155562592) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID155562592
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC NameN-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)c(CO)s1
InChIInChI=1S/C18H18F3N5O3S/c19-18(20,21)9-1-2-10(23-6-9)11-3-4-12(24-11)16(29)25-13(5-22)17-26-14(7-27)15(8-28)30-17/h1-4,6,13,24,27-28H,5,7-8,22H2,(H,25,29)/t13-/m1/s1
InChIKeyVPMPVUWUCPFUNK-CYBMUJFWSA-N
XLogP1.97
TPSA137.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (CID 155562592) is N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)c(CO)s1.
What is the InChIKey of N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VPMPVUWUCPFUNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c19-18(20,21)9-1-2-10(23-6-9)11-3-4-12(24-11)16(29)25-13(5-22)17-26-14(7-27)15(8-28)30-17/h1-4,6,13,24,27-28H,5,7-8,22H2,(H,25,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155562592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).