[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium

C46H58F2N11O4S+ — CID 162747670

IUPAC[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2CC([N+](=O)N3CCC(c4cc(Nc5cnccn5)nc(N5CCC(F)(F)C5)c4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C46H57F2N11O4S/c1-28(30-8-10-32(11-9-30)40-29(2)51-27-64-40)52-43(61)36-7-6-17-58(36)44(62)41(45(3,4)5)55-42(60)34-21-35(22-34)59(63)57-18-12-31(13-19-57)33-23-37(53-38-25-49-15-16-50-38)54-39(24-33)56-20-14-46(47,48)26-56/h8-11,15-16,23-25,27-28,31,34-36,41H,6-7,12-14,17-22,26H2,1-5H3,(H2-,50,52,53,54,55,60,61)/p+1/t28-,34?,35?,36-,41+/m0/s1
InChIKeyGAYJYLQQXNDVNE-WTJAIGDHSA-O
MW899.11 g/mol
LogP6.94
Rot. Bonds13

About [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium

[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium (PubChem CID 162747670) has the molecular formula C46H58F2N11O4S+ and a molecular weight of 899.11 g/mol. Its IUPAC name is [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium.

Molecular Properties

Compound Name[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium
PubChem CID162747670
Molecular FormulaC46H58F2N11O4S+
Molecular Weight899.11 g/mol
Exact Mass898.44
IUPAC Name[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2CC([N+](=O)N3CCC(c4cc(Nc5cnccn5)nc(N5CCC(F)(F)C5)c4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C46H57F2N11O4S/c1-28(30-8-10-32(11-9-30)40-29(2)51-27-64-40)52-43(61)36-7-6-17-58(36)44(62)41(45(3,4)5)55-42(60)34-21-35(22-34)59(63)57-18-12-31(13-19-57)33-23-37(53-38-25-49-15-16-50-38)54-39(24-33)56-20-14-46(47,48)26-56/h8-11,15-16,23-25,27-28,31,34-36,41H,6-7,12-14,17-22,26H2,1-5H3,(H2-,50,52,53,54,55,60,61)/p+1/t28-,34?,35?,36-,41+/m0/s1
InChIKeyGAYJYLQQXNDVNE-WTJAIGDHSA-O
XLogP6.94
TPSA168.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.11
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium?
The IUPAC name of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium (CID 162747670) is [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium.
What is the SMILES notation for [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium?
The canonical SMILES for [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2CC([N+](=O)N3CCC(c4cc(Nc5cnccn5)nc(N5CCC(F)(F)C5)c4)CC3)C2)C(C)(C)C)cc1.
What is the InChIKey of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium?
The InChIKey is GAYJYLQQXNDVNE-WTJAIGDHSA-O. The full InChI is InChI=1S/C46H57F2N11O4S/c1-28(30-8-10-32(11-9-30)40-29(2)51-27-64-40)52-43(61)36-7-6-17-58(36)44(62)41(45(3,4)5)55-42(60)34-21-35(22-34)59(63)57-18-12-31(13-19-57)33-23-37(53-38-25-49-15-16-50-38)54-39(24-33)56-20-14-46(47,48)26-56/h8-11,15-16,23-25,27-28,31,34-36,41H,6-7,12-14,17-22,26H2,1-5H3,(H2-,50,52,53,54,55,60,61)/p+1/t28-,34?,35?,36-,41+/m0/s1.
What are the key properties of [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium?
[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium has a molecular weight of 899.11 g/mol, XLogP of 6.94, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]cyclobutyl]-oxoazanium is sourced from PubChem (CID 162747670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).