N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C25H30FN7O4S2 — CID 163271689

IUPACN-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN3CC[C@@H](F)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C25H30FN7O4S2/c1-2-37-23-14-27-12-21(30-23)22-13-29-25(38-22)24(34)31-19(7-10-33-9-6-16(26)15-33)20-11-17(5-8-28-20)32-39(35,36)18-3-4-18/h5,8,11-14,16,18-19H,2-4,6-7,9-10,15H2,1H3,(H,28,32)(H,31,34)/t16-,19+/m1/s1
InChIKeyLSTDZCQAHHVYGP-APWZRJJASA-N
MW575.69 g/mol
LogP3.20
Rot. Bonds12

About N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271689) has the molecular formula C25H30FN7O4S2 and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID163271689
Molecular FormulaC25H30FN7O4S2
Molecular Weight575.69 g/mol
Exact Mass575.18
IUPAC NameN-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN3CC[C@@H](F)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C25H30FN7O4S2/c1-2-37-23-14-27-12-21(30-23)22-13-29-25(38-22)24(34)31-19(7-10-33-9-6-16(26)15-33)20-11-17(5-8-28-20)32-39(35,36)18-3-4-18/h5,8,11-14,16,18-19H,2-4,6-7,9-10,15H2,1H3,(H,28,32)(H,31,34)/t16-,19+/m1/s1
InChIKeyLSTDZCQAHHVYGP-APWZRJJASA-N
XLogP3.20
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271689) is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN3CC[C@@H](F)C3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.
What is the InChIKey of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is LSTDZCQAHHVYGP-APWZRJJASA-N. The full InChI is InChI=1S/C25H30FN7O4S2/c1-2-37-23-14-27-12-21(30-23)22-13-29-25(38-22)24(34)31-19(7-10-33-9-6-16(26)15-33)20-11-17(5-8-28-20)32-39(35,36)18-3-4-18/h5,8,11-14,16,18-19H,2-4,6-7,9-10,15H2,1H3,(H,28,32)(H,31,34)/t16-,19+/m1/s1.
What are the key properties of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).