8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C29H35ClF3N7O3 — CID 146191021

IUPAC8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4C(C)(C)C)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C29H35ClF3N7O3/c1-16-7-10-40(38-16)20-13-17(30)5-6-18(20)23(29(31,32)33)43-22-14-21(36-26(34)37-22)39-11-8-28(9-12-39)15-19(24(41)42)35-25(28)27(2,3)4/h5-7,10,13-14,19,23,25,35H,8-9,11-12,15H2,1-4H3,(H,41,42)(H2,34,36,37)/t19?,23-,25?/m1/s1
InChIKeyVQWNARRKWWMEOA-UXVFNKRRSA-N
MW622.09 g/mol
LogP5.34
Rot. Bonds6

About 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146191021) has the molecular formula C29H35ClF3N7O3 and a molecular weight of 622.09 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191021
Molecular FormulaC29H35ClF3N7O3
Molecular Weight622.09 g/mol
Exact Mass621.24
IUPAC Name8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4C(C)(C)C)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C29H35ClF3N7O3/c1-16-7-10-40(38-16)20-13-17(30)5-6-18(20)23(29(31,32)33)43-22-14-21(36-26(34)37-22)39-11-8-28(9-12-39)15-19(24(41)42)35-25(28)27(2,3)4/h5-7,10,13-14,19,23,25,35H,8-9,11-12,15H2,1-4H3,(H,41,42)(H2,34,36,37)/t19?,23-,25?/m1/s1
InChIKeyVQWNARRKWWMEOA-UXVFNKRRSA-N
XLogP5.34
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.09
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191021) is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4C(C)(C)C)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is VQWNARRKWWMEOA-UXVFNKRRSA-N. The full InChI is InChI=1S/C29H35ClF3N7O3/c1-16-7-10-40(38-16)20-13-17(30)5-6-18(20)23(29(31,32)33)43-22-14-21(36-26(34)37-22)39-11-8-28(9-12-39)15-19(24(41)42)35-25(28)27(2,3)4/h5-7,10,13-14,19,23,25,35H,8-9,11-12,15H2,1-4H3,(H,41,42)(H2,34,36,37)/t19?,23-,25?/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 622.09 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-tert-butyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146191021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).