6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

About 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 163984123) has the molecular formula C34H41ClF3N5O6S and a molecular weight of 740.25 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
PubChem CID	163984123
Molecular Formula	C34H41ClF3N5O6S
Molecular Weight	740.25 g/mol
Exact Mass	739.24
IUPAC Name	6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILES	COC(O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1
InChI	InChI=1S/C34H41ClF3N5O6S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38/h7-9,11-15,17,20,24,30,45H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44)/t20-,24?,30?/m0/s1
InChIKey	TUURKSGWIWYDEN-AUNNBZTCSA-N
XLogP	6.31
TPSA	150.82 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.25
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 163984123) is 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is COC(O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1.

What is the InChIKey of 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The InChIKey is TUURKSGWIWYDEN-AUNNBZTCSA-N. The full InChI is InChI=1S/C34H41ClF3N5O6S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38/h7-9,11-15,17,20,24,30,45H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44)/t20-,24?,30?/m0/s1.

What are the key properties of 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 740.25 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 163984123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).