1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C26H30ClF3N4O5S — CID 156781927

IUPAC1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C26H30ClF3N4O5S/c27-17-6-9-20(31-18-7-4-16(5-8-18)26(28,29)30)21(14-17)39-25(11-12-25)24(36)33-40(37,38)23-3-1-2-22(32-23)34-13-10-19(35)15-34/h1-3,6,9,14,16,18-19,31,35H,4-5,7-8,10-13,15H2,(H,33,36)/t16?,18?,19-/m0/s1
InChIKeyMSQWRFVVIOXXSP-KVZIAJEVSA-N
MW603.06 g/mol
LogP4.26
Rot. Bonds8

About 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156781927) has the molecular formula C26H30ClF3N4O5S and a molecular weight of 603.06 g/mol. Its IUPAC name is 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156781927
Molecular FormulaC26H30ClF3N4O5S
Molecular Weight603.06 g/mol
Exact Mass602.16
IUPAC Name1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C26H30ClF3N4O5S/c27-17-6-9-20(31-18-7-4-16(5-8-18)26(28,29)30)21(14-17)39-25(11-12-25)24(36)33-40(37,38)23-3-1-2-22(32-23)34-13-10-19(35)15-34/h1-3,6,9,14,16,18-19,31,35H,4-5,7-8,10-13,15H2,(H,33,36)/t16?,18?,19-/m0/s1
InChIKeyMSQWRFVVIOXXSP-KVZIAJEVSA-N
XLogP4.26
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.06
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156781927) is 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2NC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is MSQWRFVVIOXXSP-KVZIAJEVSA-N. The full InChI is InChI=1S/C26H30ClF3N4O5S/c27-17-6-9-20(31-18-7-4-16(5-8-18)26(28,29)30)21(14-17)39-25(11-12-25)24(36)33-40(37,38)23-3-1-2-22(32-23)34-13-10-19(35)15-34/h1-3,6,9,14,16,18-19,31,35H,4-5,7-8,10-13,15H2,(H,33,36)/t16?,18?,19-/m0/s1.
What are the key properties of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 603.06 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156781927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).