N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide

C27H28ClF2N5O3S — CID 175096391

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide
SMILESCC(C)N1c2c(cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)CC1C(=O)N1CCSCC1
InChIInChI=1S/C27H28ClF2N5O3S/c1-16(2)35-23(26(37)34-9-11-39-12-10-34)15-17-13-18(14-21(24(17)35)22-7-8-31-33-22)25(36)32-19-3-5-20(6-4-19)38-27(28,29)30/h3-8,13-14,16,23H,9-12,15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyLQGLIKMACCHQQL-UHFFFAOYSA-N
MW576.07 g/mol
LogP5.21
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide (PubChem CID 175096391) has the molecular formula C27H28ClF2N5O3S and a molecular weight of 576.07 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide
PubChem CID175096391
Molecular FormulaC27H28ClF2N5O3S
Molecular Weight576.07 g/mol
Exact Mass575.16
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide
SMILESCC(C)N1c2c(cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)CC1C(=O)N1CCSCC1
InChIInChI=1S/C27H28ClF2N5O3S/c1-16(2)35-23(26(37)34-9-11-39-12-10-34)15-17-13-18(14-21(24(17)35)22-7-8-31-33-22)25(36)32-19-3-5-20(6-4-19)38-27(28,29)30/h3-8,13-14,16,23H,9-12,15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyLQGLIKMACCHQQL-UHFFFAOYSA-N
XLogP5.21
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide (CID 175096391) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide is CC(C)N1c2c(cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)CC1C(=O)N1CCSCC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is LQGLIKMACCHQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3S/c1-16(2)35-23(26(37)34-9-11-39-12-10-34)15-17-13-18(14-21(24(17)35)22-7-8-31-33-22)25(36)32-19-3-5-20(6-4-19)38-27(28,29)30/h3-8,13-14,16,23H,9-12,15H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 576.07 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 175096391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).