N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

C34H43F4N5O3S — CID 138551534

IUPACN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C34H43F4N5O3S/c1-21-18-43(19-22(2)42(21)3)30-15-28(35)25(24-9-10-31(39-16-24)46-20-23-7-8-23)13-29(30)41-33(44)26-17-40-32(14-27(26)34(36,37)38)45-11-12-47(4,5)6/h9-10,13-17,21-23H,7-8,11-12,18-20H2,1-6H3,(H,41,44)/t21-,22+
InChIKeyGLSYIZUGEKMKKC-SZPZYZBQSA-N
MW677.81 g/mol
LogP6.94
Rot. Bonds11

About N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138551534) has the molecular formula C34H43F4N5O3S and a molecular weight of 677.81 g/mol. Its IUPAC name is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
PubChem CID138551534
Molecular FormulaC34H43F4N5O3S
Molecular Weight677.81 g/mol
Exact Mass677.30
IUPAC NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C34H43F4N5O3S/c1-21-18-43(19-22(2)42(21)3)30-15-28(35)25(24-9-10-31(39-16-24)46-20-23-7-8-23)13-29(30)41-33(44)26-17-40-32(14-27(26)34(36,37)38)45-11-12-47(4,5)6/h9-10,13-17,21-23H,7-8,11-12,18-20H2,1-6H3,(H,41,44)/t21-,22+
InChIKeyGLSYIZUGEKMKKC-SZPZYZBQSA-N
XLogP6.94
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138551534) is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is GLSYIZUGEKMKKC-SZPZYZBQSA-N. The full InChI is InChI=1S/C34H43F4N5O3S/c1-21-18-43(19-22(2)42(21)3)30-15-28(35)25(24-9-10-31(39-16-24)46-20-23-7-8-23)13-29(30)41-33(44)26-17-40-32(14-27(26)34(36,37)38)45-11-12-47(4,5)6/h9-10,13-17,21-23H,7-8,11-12,18-20H2,1-6H3,(H,41,44)/t21-,22+.
What are the key properties of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 677.81 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138551534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).