N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C29H31BrClN5O3 — CID 68652176

IUPACN-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CNC(=O)CCN)Cc2ccc(-c3cn4cccc(Br)c4n3)cc2)cc1Cl
InChIInChI=1S/C29H31BrClN5O3/c1-18(2)39-26-10-9-21(15-24(26)31)29(38)34-22(16-33-27(37)11-12-32)14-19-5-7-20(8-6-19)25-17-36-13-3-4-23(30)28(36)35-25/h3-10,13,15,17-18,22H,11-12,14,16,32H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyDWRBTONDFOTIMG-UHFFFAOYSA-N
MW612.96 g/mol
LogP5.01
Rot. Bonds11

About N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 68652176) has the molecular formula C29H31BrClN5O3 and a molecular weight of 612.96 g/mol. Its IUPAC name is N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
PubChem CID68652176
Molecular FormulaC29H31BrClN5O3
Molecular Weight612.96 g/mol
Exact Mass611.13
IUPAC NameN-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CNC(=O)CCN)Cc2ccc(-c3cn4cccc(Br)c4n3)cc2)cc1Cl
InChIInChI=1S/C29H31BrClN5O3/c1-18(2)39-26-10-9-21(15-24(26)31)29(38)34-22(16-33-27(37)11-12-32)14-19-5-7-20(8-6-19)25-17-36-13-3-4-23(30)28(36)35-25/h3-10,13,15,17-18,22H,11-12,14,16,32H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyDWRBTONDFOTIMG-UHFFFAOYSA-N
XLogP5.01
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.96
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide
CID 70959596
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 68651904
N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 56644715
3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[8-(2-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
CID 66666193
N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 68651321
3-chloro-N-[(2S)-1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[[(2S)-2-hydroxypropanoyl]amino]propan-2-yl]-4-propan-2-yloxybenzamide;uranium
CID 160992648
3-chloro-N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11699157
3-chloro-N-[2-[[2-(dimethylamino)acetyl]amino]-3-[4-[8-(2-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propyl]-4-propan-2-yloxybenzamide
CID 66666194
N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 89499599
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652012
3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 58001938
N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxypentan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 11627719

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 68652176) is N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CNC(=O)CCN)Cc2ccc(-c3cn4cccc(Br)c4n3)cc2)cc1Cl.
What is the InChIKey of N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The InChIKey is DWRBTONDFOTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrClN5O3/c1-18(2)39-26-10-9-21(15-24(26)31)29(38)34-22(16-33-27(37)11-12-32)14-19-5-7-20(8-6-19)25-17-36-13-3-4-23(30)28(36)35-25/h3-10,13,15,17-18,22H,11-12,14,16,32H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 612.96 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 68652176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).