(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one

C22H25FN4O2 — CID 147424961

IUPAC(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(CC3CC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C22H25FN4O2/c1-13(15-5-6-18(28)7-15)29-20-9-16(8-19-21(20)22(23)26(2)25-19)17-10-24-27(12-17)11-14-3-4-14/h8-10,12-15H,3-7,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyDTFJKJMAVWAKNT-HIFRSBDPSA-N
MW396.47 g/mol
LogP4.12
Rot. Bonds6

About (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 147424961) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID147424961
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(CC3CC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C22H25FN4O2/c1-13(15-5-6-18(28)7-15)29-20-9-16(8-19-21(20)22(23)26(2)25-19)17-10-24-27(12-17)11-14-3-4-14/h8-10,12-15H,3-7,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyDTFJKJMAVWAKNT-HIFRSBDPSA-N
XLogP4.12
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US9914735, Example 41
CID 118401365
US10155751, Example 1
CID 126664227
(4R)-4-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191642
(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191644
US9914735, Example 40
CID 118401366
US10155751, Example 11
CID 126664229
US10155751, Example 12
CID 126664269
US10155751, Example 2
CID 126681027
US10155751, Example 5
CID 126681030
US10155751, Example 6
CID 126681031
US10155751, Example 7
CID 126681032
US10155751, Example 14
CID 126681035

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 147424961) is (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2cnn(CC3CC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is DTFJKJMAVWAKNT-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13(15-5-6-18(28)7-15)29-20-9-16(8-19-21(20)22(23)26(2)25-19)17-10-24-27(12-17)11-14-3-4-14/h8-10,12-15H,3-7,11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 396.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 147424961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).