[4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid

C27H26F6N6O3S — CID 170549216

IUPAC[4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESO=C(N1CCN(c2ccc(Nc3nc(-c4ccccn4)cs3)nc2)CC1)C1(C(F)(F)F)CC1.O=C(O)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N6OS.C5H5F3O2/c23-22(24,25)21(6-7-21)19(32)31-11-9-30(10-12-31)15-4-5-18(27-13-15)29-20-28-17(14-33-20)16-3-1-2-8-26-16;6-5(7,8)4(1-2-4)3(9)10/h1-5,8,13-14H,6-7,9-12H2,(H,27,28,29);1-2H2,(H,9,10)
InChIKeyFONDNNZLNXVBCD-UHFFFAOYSA-N
MW628.60 g/mol
LogP5.75
Rot. Bonds6

About [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid

[4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid (PubChem CID 170549216) has the molecular formula C27H26F6N6O3S and a molecular weight of 628.60 g/mol. Its IUPAC name is [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name[4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
PubChem CID170549216
Molecular FormulaC27H26F6N6O3S
Molecular Weight628.60 g/mol
Exact Mass628.17
IUPAC Name[4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESO=C(N1CCN(c2ccc(Nc3nc(-c4ccccn4)cs3)nc2)CC1)C1(C(F)(F)F)CC1.O=C(O)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N6OS.C5H5F3O2/c23-22(24,25)21(6-7-21)19(32)31-11-9-30(10-12-31)15-4-5-18(27-13-15)29-20-28-17(14-33-20)16-3-1-2-8-26-16;6-5(7,8)4(1-2-4)3(9)10/h1-5,8,13-14H,6-7,9-12H2,(H,27,28,29);1-2H2,(H,9,10)
InChIKeyFONDNNZLNXVBCD-UHFFFAOYSA-N
XLogP5.75
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid (CID 170549216) is [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid is O=C(N1CCN(c2ccc(Nc3nc(-c4ccccn4)cs3)nc2)CC1)C1(C(F)(F)F)CC1.O=C(O)C1(C(F)(F)F)CC1.
What is the InChIKey of [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The InChIKey is FONDNNZLNXVBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS.C5H5F3O2/c23-22(24,25)21(6-7-21)19(32)31-11-9-30(10-12-31)15-4-5-18(27-13-15)29-20-28-17(14-33-20)16-3-1-2-8-26-16;6-5(7,8)4(1-2-4)3(9)10/h1-5,8,13-14H,6-7,9-12H2,(H,27,28,29);1-2H2,(H,9,10).
What are the key properties of [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
[4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid has a molecular weight of 628.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;1-(trifluoromethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170549216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).