N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide

C26H26F3N9O3S — CID 162575180

IUPACN-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide
SMILESCC#CCN(C=O)C(=O)c1c(NC)ncn1C1(C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)CC1
InChIInChI=1S/C26H26F3N9O3S/c1-3-4-9-36(15-39)22(40)19-20(30-2)33-14-38(19)25(7-8-25)23(41)35-18-13-42-21(34-18)16-11-31-24(32-12-16)37-10-5-6-17(37)26(27,28)29/h11-15,17,30H,5-10H2,1-2H3,(H,35,41)/t17-/m0/s1
InChIKeyRSCIDUPZZDRWFQ-KRWDZBQOSA-N
MW601.62 g/mol
LogP3.12
Rot. Bonds9

About N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide

N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide (PubChem CID 162575180) has the molecular formula C26H26F3N9O3S and a molecular weight of 601.62 g/mol. Its IUPAC name is N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide
PubChem CID162575180
Molecular FormulaC26H26F3N9O3S
Molecular Weight601.62 g/mol
Exact Mass601.18
IUPAC NameN-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide
SMILESCC#CCN(C=O)C(=O)c1c(NC)ncn1C1(C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)CC1
InChIInChI=1S/C26H26F3N9O3S/c1-3-4-9-36(15-39)22(40)19-20(30-2)33-14-38(19)25(7-8-25)23(41)35-18-13-42-21(34-18)16-11-31-24(32-12-16)37-10-5-6-17(37)26(27,28)29/h11-15,17,30H,5-10H2,1-2H3,(H,35,41)/t17-/m0/s1
InChIKeyRSCIDUPZZDRWFQ-KRWDZBQOSA-N
XLogP3.12
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide
CID 162575115
(2S)-2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 162615375
N-formyl-5-(methylamino)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide
CID 162575184
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 139269320
2,2,2-trifluoro-N-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-thiazol-4-yl]acetamide
CID 145049357
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 130464441
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 118476092
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 118961349
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
CID 118961035
(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide
CID 118960991
6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-amine
CID 86727117
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 139269462

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide?
The IUPAC name of N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide (CID 162575180) is N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide.
What is the SMILES notation for N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide?
The canonical SMILES for N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide is CC#CCN(C=O)C(=O)c1c(NC)ncn1C1(C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)CC1.
What is the InChIKey of N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide?
The InChIKey is RSCIDUPZZDRWFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26F3N9O3S/c1-3-4-9-36(15-39)22(40)19-20(30-2)33-14-38(19)25(7-8-25)23(41)35-18-13-42-21(34-18)16-11-31-24(32-12-16)37-10-5-6-17(37)26(27,28)29/h11-15,17,30H,5-10H2,1-2H3,(H,35,41)/t17-/m0/s1.
What are the key properties of N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide?
N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide has a molecular weight of 601.62 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-formyl-5-(methylamino)-3-[1-[[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]carbamoyl]cyclopropyl]imidazole-4-carboxamide is sourced from PubChem (CID 162575180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).