phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

C27H26N6O2 — CID 56963509

IUPACphenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(ccn2-c2ncccn2)c1)N1CC(N[C@H]2CCN(C(=O)c3ccccc3)C2)C1
InChIInChI=1S/C27H26N6O2/c34-25(19-5-2-1-3-6-19)31-13-10-22(16-31)30-23-17-32(18-23)26(35)21-7-8-24-20(15-21)9-14-33(24)27-28-11-4-12-29-27/h1-9,11-12,14-15,22-23,30H,10,13,16-18H2/t22-/m0/s1
InChIKeyOPEFAYKVWZRGPW-QFIPXVFZSA-N
MW466.55 g/mol
LogP2.75
Rot. Bonds5

About phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone

phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 56963509) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID56963509
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Namephenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(ccn2-c2ncccn2)c1)N1CC(N[C@H]2CCN(C(=O)c3ccccc3)C2)C1
InChIInChI=1S/C27H26N6O2/c34-25(19-5-2-1-3-6-19)31-13-10-22(16-31)30-23-17-32(18-23)26(35)21-7-8-24-20(15-21)9-14-33(24)27-28-11-4-12-29-27/h1-9,11-12,14-15,22-23,30H,10,13,16-18H2/t22-/m0/s1
InChIKeyOPEFAYKVWZRGPW-QFIPXVFZSA-N
XLogP2.75
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840009
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963597
(1-pyrimidin-2-ylindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839937
phenyl-[4-[1-(1-pyridin-4-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840026
[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67288833
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
CID 123915224
[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66771958
4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-pyrimidin-2-ylpiperazin-2-one
CID 66823546
(4-benzylpiperidin-1-yl)-(1-pyridin-4-ylindol-5-yl)methanone
CID 66892033
[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 77260274
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212

Frequently Asked Questions

What is the IUPAC name of phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone (CID 56963509) is phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is O=C(c1ccc2c(ccn2-c2ncccn2)c1)N1CC(N[C@H]2CCN(C(=O)c3ccccc3)C2)C1.
What is the InChIKey of phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is OPEFAYKVWZRGPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N6O2/c34-25(19-5-2-1-3-6-19)31-13-10-22(16-31)30-23-17-32(18-23)26(35)21-7-8-24-20(15-21)9-14-33(24)27-28-11-4-12-29-27/h1-9,11-12,14-15,22-23,30H,10,13,16-18H2/t22-/m0/s1.
What are the key properties of phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone?
phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 466.55 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56963509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).