1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C30H38ClF2N7O2 — CID 167265049

IUPAC1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(CCOC(F)F)CC34CCC4)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C30H38ClF2N7O2/c1-4-24(41)38-10-6-21(7-11-38)40-20(3)25(26-22-17-34-35-23(22)16-19(2)27(26)31)28(36-40)39-13-12-37(14-15-42-29(32)33)18-30(39)8-5-9-30/h4,16-17,21,29H,1,5-15,18H2,2-3H3,(H,34,35)
InChIKeyPCGMJNMINAZPPM-UHFFFAOYSA-N
MW602.13 g/mol
LogP5.33
Rot. Bonds8

About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167265049) has the molecular formula C30H38ClF2N7O2 and a molecular weight of 602.13 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167265049
Molecular FormulaC30H38ClF2N7O2
Molecular Weight602.13 g/mol
Exact Mass601.27
IUPAC Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(CCOC(F)F)CC34CCC4)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C30H38ClF2N7O2/c1-4-24(41)38-10-6-21(7-11-38)40-20(3)25(26-22-17-34-35-23(22)16-19(2)27(26)31)28(36-40)39-13-12-37(14-15-42-29(32)33)18-30(39)8-5-9-30/h4,16-17,21,29H,1,5-15,18H2,2-3H3,(H,34,35)
InChIKeyPCGMJNMINAZPPM-UHFFFAOYSA-N
XLogP5.33
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167265049) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCN(CCOC(F)F)CC34CCC4)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PCGMJNMINAZPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF2N7O2/c1-4-24(41)38-10-6-21(7-11-38)40-20(3)25(26-22-17-34-35-23(22)16-19(2)27(26)31)28(36-40)39-13-12-37(14-15-42-29(32)33)18-30(39)8-5-9-30/h4,16-17,21,29H,1,5-15,18H2,2-3H3,(H,34,35).
What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 602.13 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[8-[2-(difluoromethoxy)ethyl]-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167265049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).