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

C18H18F3N5O2S — CID 155529664

IUPACN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1nc(CO)cs1
InChIInChI=1S/C18H18F3N5O2S/c1-9-4-13(12-3-2-10(6-23-12)18(19,20)21)25-15(9)16(28)26-14(5-22)17-24-11(7-27)8-29-17/h2-4,6,8,14,25,27H,5,7,22H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyNDDQFKMUJIWWFR-AWEZNQCLSA-N
MW425.44 g/mol
LogP2.78
Rot. Bonds6

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

N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 155529664) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID155529664
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1nc(CO)cs1
InChIInChI=1S/C18H18F3N5O2S/c1-9-4-13(12-3-2-10(6-23-12)18(19,20)21)25-15(9)16(28)26-14(5-22)17-24-11(7-27)8-29-17/h2-4,6,8,14,25,27H,5,7,22H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyNDDQFKMUJIWWFR-AWEZNQCLSA-N
XLogP2.78
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (CID 155529664) is N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1nc(CO)cs1.
What is the InChIKey of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is NDDQFKMUJIWWFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-9-4-13(12-3-2-10(6-23-12)18(19,20)21)25-15(9)16(28)26-14(5-22)17-24-11(7-27)8-29-17/h2-4,6,8,14,25,27H,5,7,22H2,1H3,(H,26,28)/t14-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155529664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).