N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

C30H37ClF3N7O4S — CID 139389030

IUPACN-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C30H37ClF3N7O4S/c1-28(2)18-20(19-36-28)6-4-15-35-22-7-3-8-25(37-22)46(43,44)40-27(42)21-9-10-23(38-26(21)31)41-16-11-24(39-41)45-17-5-12-29(13-14-29)30(32,33)34/h3,7-11,16,20,36H,4-6,12-15,17-19H2,1-2H3,(H,35,37)(H,40,42)/t20-/m0/s1/i1D3,2D3
InChIKeyFQHAIKNFVVRBFO-PVKQDMRYSA-N
MW690.22 g/mol
LogP5.52
Rot. Bonds16

About N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139389030) has the molecular formula C30H37ClF3N7O4S and a molecular weight of 690.22 g/mol. Its IUPAC name is N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139389030
Molecular FormulaC30H37ClF3N7O4S
Molecular Weight690.22 g/mol
Exact Mass689.26
IUPAC NameN-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C30H37ClF3N7O4S/c1-28(2)18-20(19-36-28)6-4-15-35-22-7-3-8-25(37-22)46(43,44)40-27(42)21-9-10-23(38-26(21)31)41-16-11-24(39-41)45-17-5-12-29(13-14-29)30(32,33)34/h3,7-11,16,20,36H,4-6,12-15,17-19H2,1-2H3,(H,35,37)(H,40,42)/t20-/m0/s1/i1D3,2D3
InChIKeyFQHAIKNFVVRBFO-PVKQDMRYSA-N
XLogP5.52
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139389030) is N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1.
What is the InChIKey of N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is FQHAIKNFVVRBFO-PVKQDMRYSA-N. The full InChI is InChI=1S/C30H37ClF3N7O4S/c1-28(2)18-20(19-36-28)6-4-15-35-22-7-3-8-25(37-22)46(43,44)40-27(42)21-9-10-23(38-26(21)31)41-16-11-24(39-41)45-17-5-12-29(13-14-29)30(32,33)34/h3,7-11,16,20,36H,4-6,12-15,17-19H2,1-2H3,(H,35,37)(H,40,42)/t20-/m0/s1/i1D3,2D3.
What are the key properties of N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 690.22 g/mol, XLogP of 5.52, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-[(3S)-5,5-bis(trideuteriomethyl)pyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139389030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).